The Conformation of a Ribose Derivative in Aqueous Solution: A Neutron Scattering and Molecular Dynamics Study
作者： Philip E. Mason , George W. Neilson , Marie-Louise Saboungi , John W. Brady
DOI: 10.1002/BIP.22339
关键词: Crystallography 、 Force field (chemistry) 、 Neutron scattering 、 Neutron 、 Molecular dynamics 、 Physical chemistry 、 Aqueous solution 、 Conformational isomerism 、 Chemistry 、 Ether 、 Neutron diffraction
摘要: The structure of aqueous solutions methyl β-D-ribofuranoside was investigated by coupling molecular dynamics (MD) simulations and neutron scattering measurements with isotopic substitution. Using a sample the sugar isotopically-labeled at single unique position, factors radial distribution functions can be compared MD constrained to different conformations determine which conformer best fits experimental results. Three were performed ether group unconstrained in each its staggered orientations. results simulation showed that ester occupied predominantly 300° is agreement diffraction This result suggests mechanics force field used adequately describes conformation 1-methyl β-D-ribofuranoside.
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